2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde

C28H35FO2 — CID 88668475

IUPAC2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde
SMILESCCC(=O)CCC1CCC(c2ccc(C(C=O)c3ccc(CCCF)cc3)cc2)CC1
InChIInChI=1S/C28H35FO2/c1-2-27(31)18-9-22-5-10-23(11-6-22)24-14-16-26(17-15-24)28(20-30)25-12-7-21(8-13-25)4-3-19-29/h7-8,12-17,20,22-23,28H,2-6,9-11,18-19H2,1H3
InChIKeyGJRNRNJPKZRVOG-UHFFFAOYSA-N
MW422.58 g/mol
LogP6.95
Rot. Bonds11

About 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde

2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde (PubChem CID 88668475) has the molecular formula C28H35FO2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde
PubChem CID88668475
Molecular FormulaC28H35FO2
Molecular Weight422.58 g/mol
Exact Mass422.26
IUPAC Name2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde
SMILESCCC(=O)CCC1CCC(c2ccc(C(C=O)c3ccc(CCCF)cc3)cc2)CC1
InChIInChI=1S/C28H35FO2/c1-2-27(31)18-9-22-5-10-23(11-6-22)24-14-16-26(17-15-24)28(20-30)25-12-7-21(8-13-25)4-3-19-29/h7-8,12-17,20,22-23,28H,2-6,9-11,18-19H2,1H3
InChIKeyGJRNRNJPKZRVOG-UHFFFAOYSA-N
XLogP6.95
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
CID 70445108
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one
CID 70445056
1-(5-fluoropentyl)-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 21265136
1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
CID 70444310
4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 141265956
1-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]-4-(4-pentylphenyl)benzene
CID 21265277
ethyl 4-[4-(4-pentylcyclohexyl)phenyl]butanoate
CID 138529185
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1,5-bis[4-(4-chlorophenyl)cyclohexyl]pentan-3-one
CID 174614729
1-[4-[(2,2-difluoro-4-propylcyclohexyl)oxymethyl]cyclohexyl]-4-(3-fluoropropyl)benzene
CID 130352196

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde?
The IUPAC name of 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde (CID 88668475) is 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde?
The canonical SMILES for 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde is CCC(=O)CCC1CCC(c2ccc(C(C=O)c3ccc(CCCF)cc3)cc2)CC1.
What is the InChIKey of 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde?
The InChIKey is GJRNRNJPKZRVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FO2/c1-2-27(31)18-9-22-5-10-23(11-6-22)24-14-16-26(17-15-24)28(20-30)25-12-7-21(8-13-25)4-3-19-29/h7-8,12-17,20,22-23,28H,2-6,9-11,18-19H2,1H3.
What are the key properties of 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde?
2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde has a molecular weight of 422.58 g/mol, XLogP of 6.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoropropyl)phenyl]-2-[4-[4-(3-oxopentyl)cyclohexyl]phenyl]acetaldehyde is sourced from PubChem (CID 88668475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).